3-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-1-[4-(trifluoromethyl)phenyl]urea

• ChemBase编号: 856672
• 分子式: C18H19F3N4O3
• 平均质量: 396.3636696
• 单一同位素质量: 396.14092515
• SMILES: N12C(=O)[C@H]3N(C(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(C(F)(F)F)cc1)CCC3
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H]1N(C2=O)CCC1
• InChI: InChI=1S/C18H19F3N4O3/c19-18(20,21)10-3-5-11(6-4-10)22-17(28)23-12-8-14-16(27)24-7-1-2-13(24)15(26)25(14)9-12/h3-6,12-14H,1-2,7-9H2,(H2,22,23,28)/t12-,13-,14-/m0/s1
• InChIKey: NOSAQVFXRCQKQB-IHRRRGAJSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-1-[4-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-1-[4-(trifluoromethyl)phenyl]urea
• 别名: N-[(2S,5aS,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-N'-[4-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.509732
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8221078
• LogD (pH = 7.4): 0.8221075
• Log P: 0.8221078
• 摩尔折射率: 93.4977 cm^3
• 极化性: 34.457645 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.04
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2